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Pt-Ag合金纳米线热力学性质的分子动力学模拟研究 被引量：3

Pt-Ag alloy nanowires thermodynamic properties of molecular dynamics simulation study
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摘要 基于原子嵌入势(EAM),采用分子动力学方法,对临界尺寸下的Pt_(0.95)Ag_(0.05)合金纳米线多边形结构的熔化行为进行了计算模拟.结果表明:径向尺寸对Pt_(0.95)Ag_(0.05)合金纳米线的熔点影响较为显著,而长度对其影响较小;引入林德曼因子得到的熔点和用势能-温度变化曲线找到的熔点基本一致;合金纳米线的染色原子由外向内运动;综合分析发现Pt_(0.95)Ag_(0.05)合金纳米线以先外后内的模式进行熔化. The melting behaviors of the polygon structure for Pt_（0. 95）Ag_（0. 05） alloynanowires are studied by using em- pirical molecular- dynamicssimulation by Embedded- Atom Method（ EAM） potential. And the results show that the radial size of Pt_（0. 95）Ag_（0. 05） alloy nanowire has enormousinfluence on the melting point and minimal impact on its length. We also find that for Pt_（0. 95）Ag_（0. 05） alloy nanowires,the melting temperature obtained by introducing Lindemann factor is well consistent with that from the potential and temperature curve; Bylabeling atoms with colors,we found that the outerior atoms movetowards inside; The results indicate that melting of Pt_（0. 95）Ag_（0. 05） alloy nanowires starts from the outerior layer firstly and then theinterior.
作者 曾冰 王新强
机构地区 重庆大学物理学院
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2015年第6期1050-1054,共5页 Journal of Atomic and Molecular Physics
关键词 Pt0.95Ag0.05合金纳米线 纳米线结构 熔化行为 分子动力学模拟 Pt0.95Ag0.05 alloy nanowires Nanowires structure Melting behavior Molecular dynamic simulations
分类号 O482.2 [理学—固体物理]
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参考文献18

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共引文献20

同被引文献36

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原子与分子物理学报
2015年 第6期

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